#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1514859
loop_
_publ_author_name
'Komeda, Seiji'
'Takayama, Hiroshi'
'Suzuki, Toshihiro'
'Odani, Akira'
'Yamori, Takao'
'Chikuma, Masahiko'
_publ_section_title
;
 Synthesis of antitumor azolato-bridged dinuclear platinum(ii) complexes
 with in vivo antitumor efficacy and unique in vitro cytotoxicity
 profiles.
;
_journal_issue                   5
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              461
_journal_page_last               468
_journal_paper_doi               10.1039/c3mt00040k
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C2 H16 N10 O7 Pt2'
_chemical_formula_weight         682.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.31(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.760(10)
_cell_length_b                   12.76(3)
_cell_length_c                   18.06(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1557(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11505
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    18.003
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_refine_diff_density_max         3.224
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          1.462
_refine_ls_shift/su_mean         0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+16.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3019
_reflns_number_total             3483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mt00040k.txt
_cod_data_source_block           methyl2
_cod_database_code               1514859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.02690(5) 0.75516(2) 0.178893(18) 0.01874(14) Uani 1 1 d .
Pt2 Pt 0.08335(6) 0.51817(3) 0.26914(2) 0.03290(15) Uani 1 1 d .
O1 O -0.0038(9) 0.5966(5) 0.1758(4) 0.0244(13) Uani 1 1 d .
H1A H 0.0713 0.5701 0.1352 0.029 Uiso 1 1 calc R
N2 N 0.0579(12) 0.7440(6) 0.2878(4) 0.0225(16) Uani 1 1 d .
N7 N -0.0063(14) 0.7670(7) 0.0665(5) 0.0302(18) Uani 1 1 d .
H7A H -0.1096 0.8079 0.0548 0.045 Uiso 1 1 calc R
H7B H -0.0264 0.7036 0.0471 0.045 Uiso 1 1 calc R
H7C H 0.1027 0.7947 0.0485 0.045 Uiso 1 1 calc R
N3 N 0.0799(11) 0.6529(7) 0.3232(4) 0.0284(17) Uani 1 1 d .
N6 N 0.0592(12) 0.9127(6) 0.1853(5) 0.0258(16) Uani 1 1 d .
H6A H 0.0209 0.9349 0.2292 0.039 Uiso 1 1 calc R
H6B H -0.0148 0.9430 0.1495 0.039 Uiso 1 1 calc R
H6C H 0.1857 0.9294 0.1801 0.039 Uiso 1 1 calc R
N1 N 0.0676(12) 0.8229(7) 0.3355(5) 0.0327(19) Uani 1 1 d .
N4 N 0.1037(13) 0.6708(9) 0.3964(5) 0.039(2) Uani 1 1 d .
N8 N 0.089(2) 0.3802(8) 0.2123(7) 0.068(4) Uani 1 1 d .
H8A H -0.0337 0.3611 0.1991 0.101 Uiso 1 1 calc R
H8B H 0.1453 0.3309 0.2411 0.101 Uiso 1 1 calc R
H8C H 0.1592 0.3883 0.1720 0.101 Uiso 1 1 calc R
C5 C 0.0959(16) 0.7753(12) 0.4018(6) 0.044(3) Uani 1 1 d .
N9 N 0.169(2) 0.4413(9) 0.3634(6) 0.066(4) Uani 1 1 d .
H9A H 0.2833 0.4678 0.3812 0.100 Uiso 1 1 calc R
H9B H 0.1849 0.3735 0.3535 0.100 Uiso 1 1 calc R
H9C H 0.0771 0.4488 0.3968 0.100 Uiso 1 1 calc R
C51 C 0.118(2) 0.8323(15) 0.4744(7) 0.069(5) Uani 1 1 d .
H51A H -0.0067 0.8627 0.4863 0.103 Uiso 1 1 calc R
H51B H 0.2153 0.8866 0.4707 0.103 Uiso 1 1 calc R
H51C H 0.1596 0.7839 0.5127 0.103 Uiso 1 1 calc R
O22 O 0.2342(13) 0.5475(8) 0.0680(5) 0.056(2) Uani 1 1 d .
N21 N 0.2368(18) 0.4701(11) 0.0260(8) 0.070(4) Uani 1 1 d .
O24 O 0.275(3) 0.4699(15) -0.0392(8) 0.129(7) Uani 1 1 d .
O12 O 0.2812(17) 0.2142(8) 0.3214(9) 0.088(4) Uani 1 1 d .
N11 N 0.161(2) 0.1464(9) 0.3225(10) 0.070(4) Uani 1 1 d .
O14 O 0.068(2) 0.1281(12) 0.2599(11) 0.114(5) Uani 1 1 d .
O13 O 0.115(3) 0.0912(12) 0.3711(9) 0.124(6) Uani 1 1 d .
O23 O 0.219(7) 0.3810(15) 0.0586(15) 0.35(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Pt1 N6 90.4(3)
N2 Pt1 O1 87.8(3)
N6 Pt1 O1 178.3(3)
N2 Pt1 N7 179.8(3)
N6 Pt1 N7 89.5(3)
O1 Pt1 N7 92.3(3)
N3 Pt2 O1 88.4(3)
N3 Pt2 N9 90.8(4)
O1 Pt2 N9 179.2(4)
N3 Pt2 N8 179.2(4)
O1 Pt2 N8 91.1(4)
N9 Pt2 N8 89.6(5)
Pt2 O1 Pt1 116.2(3)
N1 N2 N3 110.4(8)
N1 N2 Pt1 126.4(6)
N3 N2 Pt1 123.2(6)
N2 N3 N4 109.3(8)
N2 N3 Pt2 121.6(6)
N4 N3 Pt2 129.0(7)
N2 N1 C5 103.6(9)
C5 N4 N3 103.8(9)
N4 C5 N1 112.9(10)
N4 C5 C51 123.0(13)
N1 C5 C51 124.2(14)
O23 N21 O24 117.9(15)
O23 N21 O22 114.7(17)
O24 N21 O22 126.9(17)
O13 N11 O12 131(2)
O13 N11 O14 114.3(17)
O12 N11 O14 115.1(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 N2 1.975(9)
Pt1 N6 2.025(9)
Pt1 O1 2.034(8)
Pt1 N7 2.039(9)
Pt2 N3 1.978(10)
Pt2 O1 2.028(7)
Pt2 N9 2.029(10)
Pt2 N8 2.039(12)
N2 N1 1.326(11)
N2 N3 1.331(11)
N3 N4 1.343(12)
N1 C5 1.349(16)
N4 C5 1.337(17)
C5 C51 1.502(16)
O22 N21 1.245(14)
N21 O23 1.29(3)
N21 O24 1.214(19)
O12 N11 1.189(16)
N11 O13 1.178(18)
N11 O14 1.29(2)
